1-Naphthalenamine,6-methoxy- 5302-77-2

Details:

Identification and Related Records
【Name】
1-Naphthalenamine,6-methoxy-
【CAS Registry number】
5302-77-2
【Synonyms】
1-Naphthylamine,6-methoxy- (6CI,7CI,8CI)
6-Methoxy-1-naphthalenamine
6-Methoxy-1-naphthylamine
NSC 263822
【Molecular Formula】
C11H11 N O (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C19H22N2O5/c1-5-26-17-10-14(21(24)25)8-12(18(17)23)11-20-15-9-13(19(2,3)4)6-7-16(15)22/h6-11,20,22H,5H2,1-4H3/b12-11+
【Canonical SMILES】
CCOC1=CC(=CC(=CNC2=C(C=CC(=C2)C(C)(C)C)O)C1=O)[N+](=O)[O-]
【Isomers smiles】
CCOC1=CC(=C/C(=C\NC2=C(C=CC(=C2)C(C)(C)C)O)/C1=O)[N+](=O)[O-]
【MOL File】
5302-77-2.mol
Chemical and Physical Properties
【Density】
1.156g/cm3
【Boiling Point】
341.4°Cat760mmHg
【Refractive Index】
1.601
【Flash Point】
177.5°C
【Computed Properties】
Molecular Weight:358.38838 [g/mol]
Molecular Formula:C19H22N2O5
XLogP3-AA:4.3
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:5
Tautomer Count:9
Exact Mass:358.152872
MonoIsotopic Mass:358.152872
Topological Polar Surface Area:104
Heavy Atom Count:26
Formal Charge:0
Complexity:652
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:31